[4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid

C32H32N4O7 — CID 90422157

About [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid

[4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid (PubChem CID 90422157) has the molecular formula C32H32N4O7 and a molecular weight of 584.63 g/mol. Its IUPAC name is [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
• PubChem CID: 90422157
• Molecular Formula: C32H32N4O7
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.23
• IUPAC Name: [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
• SMILES: C#Cc1cc(Nc2cc(Oc3ccc(NC(=O)O)c4ccccc34)ccn2)cc(C(=O)NCCOCCOCCOC)c1
• InChI: InChI=1S/C32H32N4O7/c1-3-22-18-23(31(37)34-12-13-41-16-17-42-15-14-40-2)20-24(19-22)35-30-21-25(10-11-33-30)43-29-9-8-28(36-32(38)39)26-6-4-5-7-27(26)29/h1,4-11,18-21,36H,12-17H2,2H3,(H,33,35)(H,34,37)(H,38,39)
• InChIKey: ONLRRJHGHNBAKB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 140.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid?

The IUPAC name of [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid (CID 90422157) is [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid.

What is the SMILES notation for [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid?

The canonical SMILES for [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid is C#Cc1cc(Nc2cc(Oc3ccc(NC(=O)O)c4ccccc34)ccn2)cc(C(=O)NCCOCCOCCOC)c1.

What is the InChIKey of [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid?

The InChIKey is ONLRRJHGHNBAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O7/c1-3-22-18-23(31(37)34-12-13-41-16-17-42-15-14-40-2)20-24(19-22)35-30-21-25(10-11-33-30)43-29-9-8-28(36-32(38)39)26-6-4-5-7-27(26)29/h1,4-11,18-21,36H,12-17H2,2H3,(H,33,35)(H,34,37)(H,38,39).

What are the key properties of [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid?

[4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid has a molecular weight of 584.63 g/mol, XLogP of 5.25, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid is sourced from PubChem (CID 90422157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).